(2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H22BrN3O5 — CID 66963114

IUPAC(2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ncnc3ccc(Br)cc23)C[C@@]1(C)C(=O)O
InChIInChI=1S/C19H22BrN3O5/c1-18(2,3)28-17(26)23-9-12(8-19(23,4)16(24)25)27-15-13-7-11(20)5-6-14(13)21-10-22-15/h5-7,10,12H,8-9H2,1-4H3,(H,24,25)/t12-,19+/m1/s1
InChIKeyHPVKVNUPQCISDI-BLVKFPJESA-N
MW452.31 g/mol
LogP3.62
Rot. Bonds3

About (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 66963114) has the molecular formula C19H22BrN3O5 and a molecular weight of 452.31 g/mol. Its IUPAC name is (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID66963114
Molecular FormulaC19H22BrN3O5
Molecular Weight452.31 g/mol
Exact Mass451.07
IUPAC Name(2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ncnc3ccc(Br)cc23)C[C@@]1(C)C(=O)O
InChIInChI=1S/C19H22BrN3O5/c1-18(2,3)28-17(26)23-9-12(8-19(23,4)16(24)25)27-15-13-7-11(20)5-6-14(13)21-10-22-15/h5-7,10,12H,8-9H2,1-4H3,(H,24,25)/t12-,19+/m1/s1
InChIKeyHPVKVNUPQCISDI-BLVKFPJESA-N
XLogP3.62
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-4-(8-bromophenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91065488
(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68587928
(2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67403787
(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 146443180
(2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91275341
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yloxypyrrolidine-2-carboxylic acid
CID 125425253
(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitrooxypyrrolidine-2-carboxylic acid
CID 91209157
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 66963114) is (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Oc2ncnc3ccc(Br)cc23)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HPVKVNUPQCISDI-BLVKFPJESA-N. The full InChI is InChI=1S/C19H22BrN3O5/c1-18(2,3)28-17(26)23-9-12(8-19(23,4)16(24)25)27-15-13-7-11(20)5-6-14(13)21-10-22-15/h5-7,10,12H,8-9H2,1-4H3,(H,24,25)/t12-,19+/m1/s1.
What are the key properties of (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 452.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66963114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).